NPs Basic Information
|
Name |
Epicoccether B
|
| Molecular Formula | C27H34O7 | |
| IUPAC Name* |
methyl2-[2-(hydroxymethyl)-4-methoxy-6-(3-methylbut-2-enoxy)phenoxy]-4-methyl-6-(3-methylbut-2-enoxy)benzoate
|
|
| SMILES |
COC(=O)c1c(OCC=C(C)C)cc(C)cc1Oc1c(CO)cc(OC)cc1OCC=C(C)C
|
|
| InChI |
InChI=1S/C27H34O7/c1-17(2)8-10-32-22-12-19(5)13-23(25(22)27(29)31-7)34-26-20(16-28)14-21(30-6)15-24(26)33-11-9-18(3)4/h8-9,12-15,28H,10-11,16H2,1-7H3
|
|
| InChIKey |
HFIRIOWTDPDEAV-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 470.56 | ALogp: | 5.8 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 83.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 34 | QED Weighted: | 0.324 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.799 | MDCK Permeability: | 0.00001360 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.047 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.939 |
| 30% Bioavailability (F30%): | 0.184 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.056 | Plasma Protein Binding (PPB): | 77.21% |
| Volume Distribution (VD): | 1.241 | Fu: | 15.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.69 | CYP1A2-substrate: | 0.7 |
| CYP2C19-inhibitor: | 0.886 | CYP2C19-substrate: | 0.407 |
| CYP2C9-inhibitor: | 0.641 | CYP2C9-substrate: | 0.892 |
| CYP2D6-inhibitor: | 0.434 | CYP2D6-substrate: | 0.893 |
| CYP3A4-inhibitor: | 0.621 | CYP3A4-substrate: | 0.346 |
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ADMET: Excretion
| Clearance (CL): | 13.275 | Half-life (T1/2): | 0.189 |
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ADMET: Toxicity
| hERG Blockers: | 0.081 | Human Hepatotoxicity (H-HT): | 0.927 |
| Drug-inuced Liver Injury (DILI): | 0.287 | AMES Toxicity: | 0.048 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.734 | Carcinogencity: | 0.079 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.088 |
| Respiratory Toxicity: | 0.354 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC004638 |  |
0.804 | D06BLQ |  |
0.360 | ||
| ENC004636 |  |
0.737 | D0A8FB |  |
0.257 | ||
| ENC004640 |  |
0.602 | D09DHY |  |
0.236 | ||
| ENC004639 |  |
0.568 | D0S9QA |  |
0.227 | ||
| ENC005931 |  |
0.464 | D0B0AX |  |
0.227 | ||
| ENC005935 |  |
0.451 | D0W7JZ |  |
0.227 | ||
| ENC002958 |  |
0.444 | D0J4JM |  |
0.226 | ||
| ENC002663 |  |
0.430 | D0B1IP |  |
0.226 | ||
| ENC005170 |  |
0.419 | D0Q0PR |  |
0.225 | ||
| ENC006015 |  |
0.417 | D0G8NJ |  |
0.225 | ||